[(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] naphthalene-1-carboxylate

C29H28O7 — CID 10624856

IUPAC[(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] naphthalene-1-carboxylate
SMILESC=C1OC(=O)C2=C1O[C@@H]1[C@@H](OC(=O)c3cccc4ccccc34)[C@]3(O)CCCC[C@H]3[C@](C)(C2=O)[C@@H]1C
InChIInChI=1S/C29H28O7/c1-15-22-25(36-26(31)19-12-8-10-17-9-4-5-11-18(17)19)29(33)14-7-6-13-20(29)28(15,3)24(30)21-23(35-22)16(2)34-27(21)32/h4-5,8-12,15,20,22,25,33H,2,6-7,13-14H2,1,3H3/t15-,20+,22+,25-,28-,29+/m1/s1
InChIKeyZQYGQFHKQVESJG-WFPIARJKSA-N
MW488.54 g/mol
LogP4.24
Rot. Bonds2

About [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] naphthalene-1-carboxylate

[(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] naphthalene-1-carboxylate (PubChem CID 10624856) has the molecular formula C29H28O7 and a molecular weight of 488.54 g/mol. Its IUPAC name is [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] naphthalene-1-carboxylate
PubChem CID10624856
Molecular FormulaC29H28O7
Molecular Weight488.54 g/mol
Exact Mass488.18
IUPAC Name[(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] naphthalene-1-carboxylate
SMILESC=C1OC(=O)C2=C1O[C@@H]1[C@@H](OC(=O)c3cccc4ccccc34)[C@]3(O)CCCC[C@H]3[C@](C)(C2=O)[C@@H]1C
InChIInChI=1S/C29H28O7/c1-15-22-25(36-26(31)19-12-8-10-17-9-4-5-11-18(17)19)29(33)14-7-6-13-20(29)28(15,3)24(30)21-23(35-22)16(2)34-27(21)32/h4-5,8-12,15,20,22,25,33H,2,6-7,13-14H2,1,3H3/t15-,20+,22+,25-,28-,29+/m1/s1
InChIKeyZQYGQFHKQVESJG-WFPIARJKSA-N
XLogP4.24
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] naphthalene-1-carboxylate?
The IUPAC name of [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] naphthalene-1-carboxylate (CID 10624856) is [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] naphthalene-1-carboxylate.
What is the SMILES notation for [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] naphthalene-1-carboxylate?
The canonical SMILES for [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] naphthalene-1-carboxylate is C=C1OC(=O)C2=C1O[C@@H]1[C@@H](OC(=O)c3cccc4ccccc34)[C@]3(O)CCCC[C@H]3[C@](C)(C2=O)[C@@H]1C.
What is the InChIKey of [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] naphthalene-1-carboxylate?
The InChIKey is ZQYGQFHKQVESJG-WFPIARJKSA-N. The full InChI is InChI=1S/C29H28O7/c1-15-22-25(36-26(31)19-12-8-10-17-9-4-5-11-18(17)19)29(33)14-7-6-13-20(29)28(15,3)24(30)21-23(35-22)16(2)34-27(21)32/h4-5,8-12,15,20,22,25,33H,2,6-7,13-14H2,1,3H3/t15-,20+,22+,25-,28-,29+/m1/s1.
What are the key properties of [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] naphthalene-1-carboxylate?
[(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] naphthalene-1-carboxylate has a molecular weight of 488.54 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] naphthalene-1-carboxylate is sourced from PubChem (CID 10624856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).